IM3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.26Å | |
| C | CA | sing | 1.50Å | 1.46Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| O | HO | sing | 0.98Å | 0.95Å | |
| CA | N | doub | 1.29Å | 1.27Å | |
| CA | CB | sing | 1.51Å | 1.52Å | |
| N | HN | sing | 1.03Å | 1.00Å | |
| CB | CG | sing | 1.49Å | 1.52Å | |
| CB | HB1 | sing | 1.10Å | 1.10Å | |
| CB | HB2 | sing | 1.10Å | 1.10Å | |
| CG | CD1 | sing | 1.39Å | 1.40Å | Aromatic |
| CG | CD2 | doub | 1.39Å | 1.40Å | Aromatic |
| CD2 | CE2 | sing | 1.39Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.09Å | 1.08Å | |
| CE2 | CZ | doub | 1.40Å | 1.48Å | Aromatic |
| CE2 | O14 | sing | 1.36Å | 1.37Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| CZ | CE1 | sing | 1.39Å | 1.40Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.36Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CE1 | CD1 | doub | 1.39Å | 1.40Å | Aromatic |
| CE1 | HE1 | sing | 1.09Å | 1.08Å | |
| CD1 | HD1 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | CA | 120.8° | 122.3° |
| OXT | C | O | 123.3° | 128.1° |
| CA | C | O | 115.9° | 109.5° |
| C | CA | N | 118.8° | 117.6° |
| C | CA | CB | 121.5° | 118.3° |
| C | O | HO | 109.5° | 112.3° |
| N | CA | CB | 119.7° | 124.1° |
| CA | N | HN | 109.6° | 110.3° |
| CA | CB | CG | 114.7° | 112.2° |
| CA | CB | HB1 | 107.7° | 108.9° |
| CA | CB | HB2 | 106.5° | 108.6° |
| CG | CB | HB1 | 107.7° | 110.3° |
| CG | CB | HB2 | 106.6° | 111.2° |
| CB | CG | CD1 | 121.0° | 120.0° |
| CB | CG | CD2 | 118.0° | 120.0° |
| HB1 | CB | HB2 | 113.7° | 105.3° |
| CD1 | CG | CD2 | 121.0° | 120.0° |
| CG | CD1 | CE1 | 121.2° | 120.0° |
| CG | CD1 | HD1 | 119.4° | 120.5° |
| CG | CD2 | CE2 | 120.1° | 120.0° |
| CG | CD2 | HD2 | 119.9° | 120.1° |
| CE2 | CD2 | HD2 | 120.0° | 119.8° |
| CD2 | CE2 | CZ | 118.8° | 120.0° |
| CD2 | CE2 | O14 | 122.1° | 119.5° |
| CZ | CE2 | O14 | 119.0° | 120.5° |
| CE2 | CZ | CE1 | 119.5° | 120.0° |
| CE2 | CZ | OH | 117.5° | 120.6° |
| CE2 | O14 | H14 | 109.5° | 110.2° |
| CE1 | CZ | OH | 122.9° | 119.5° |
| CZ | CE1 | CD1 | 119.4° | 120.0° |
| CZ | CE1 | HE1 | 120.3° | 120.3° |
| CZ | OH | HOH | 109.5° | 110.2° |
| CD1 | CE1 | HE1 | 120.3° | 119.7° |
| CE1 | CD1 | HD1 | 119.4° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | CA | O | 179.0° | 178.4° |
| OXT | C | O | HO | 0.0° | 0.0° |
| OXT | C | CA | N | 8.4° | 87.9° |
| OXT | C | CA | CB | 172.2° | 90.0° |
| CA | C | O | HO | 179.0° | 178.3° |
| C | CA | N | CB | 179.5° | 177.7° |
| C | CA | N | HN | 180.0° | 179.0° |
| C | CA | CB | CG | 90.9° | 87.5° |
| C | CA | CB | HB1 | 149.1° | 150.0° |
| C | CA | CB | HB2 | 26.8° | 35.8° |
| O | C | CA | N | 172.7° | 90.6° |
| O | C | CA | CB | 6.8° | 91.6° |
| N | CA | CB | CG | 89.7° | 90.2° |
| N | CA | CB | HB1 | 30.3° | 32.3° |
| N | CA | CB | HB2 | 152.7° | 146.5° |
| CB | CA | N | HN | 0.5° | 1.3° |
| CA | CB | CG | HB1 | 120.0° | 121.7° |
| CA | CB | CG | HB2 | 117.6° | 121.8° |
| CA | CB | HB1 | HB2 | 117.8° | 116.3° |
| CA | CB | CG | CD1 | 84.0° | 90.0° |
| CA | CB | CG | CD2 | 96.9° | 90.0° |
| CG | CB | HB1 | HB2 | 117.9° | 120.1° |
| CB | CG | CD1 | CD2 | 179.1° | 179.9° |
| CB | CG | CD2 | CE2 | 179.9° | 180.0° |
| CB | CG | CD2 | HD2 | 0.1° | 0.0° |
| CB | CG | CD1 | CE1 | 180.0° | 180.0° |
| CB | CG | CD1 | HD1 | 0.0° | 0.1° |
| HB1 | CB | CG | CD1 | 156.0° | 31.7° |
| HB1 | CB | CG | CD2 | 23.1° | 148.3° |
| HB2 | CB | CG | CD1 | 33.7° | 148.2° |
| HB2 | CB | CG | CD2 | 145.5° | 31.9° |
| CD1 | CG | CD2 | CE2 | 0.7° | 0.0° |
| CD1 | CG | CD2 | HD2 | 179.3° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CG | CD1 | CE1 | HE1 | 179.6° | 180.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.0° |
| CG | CD2 | CE2 | O14 | 179.9° | 180.0° |
| CD2 | CG | CD1 | CE1 | 0.8° | 0.0° |
| CD2 | CG | CD1 | HD1 | 179.2° | 180.0° |
| CD2 | CE2 | CZ | O14 | 179.7° | 180.0° |
| CD2 | CE2 | O14 | H14 | 169.6° | 167.8° |
| CD2 | CE2 | CZ | CE1 | 0.2° | 0.0° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | O14 | 0.1° | 0.0° |
| CZ | CE2 | O14 | H14 | 10.1° | 12.2° |
| CE2 | CZ | CE1 | OH | 179.8° | 180.0° |
| CE2 | CZ | OH | HOH | 172.9° | 143.6° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.0° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 180.0° |
| O14 | CE2 | CZ | CE1 | 179.5° | 180.0° |
| O14 | CE2 | CZ | OH | 0.3° | 0.0° |
| CE1 | CZ | OH | HOH | 7.2° | 36.5° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 179.6° | 180.0° |
| OH | CZ | CE1 | CD1 | 179.9° | 180.0° |
| OH | CZ | CE1 | HE1 | 0.0° | 0.0° |
| HE1 | CE1 | CD1 | HD1 | 0.4° | 0.0° |
